5-amino-3-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one

C35H32F4N6O4 — CID 151508302

IUPAC5-amino-3-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
SMILESNc1c(Oc2ccc(F)cc2)ncn(C[C@@]2(O)CCN(C(=O)[C@@H]3CC[C@](F)(C#Cc4cccnn4)C[C@H]3c3ccccc3)CC2(F)F)c1=O
InChIInChI=1S/C35H32F4N6O4/c36-24-8-10-26(11-9-24)49-30-29(40)32(47)45(22-41-30)20-34(48)16-18-44(21-35(34,38)39)31(46)27-13-15-33(37,14-12-25-7-4-17-42-43-25)19-28(27)23-5-2-1-3-6-23/h1-11,17,22,27-28,48H,13,15-16,18-21,40H2/t27-,28+,33-,34+/m1/s1
InChIKeyPRWYYRCYWYNKPA-GHQHKEJXSA-N
MW676.67 g/mol
LogP4.49
Rot. Bonds6

About 5-amino-3-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one

5-amino-3-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one (PubChem CID 151508302) has the molecular formula C35H32F4N6O4 and a molecular weight of 676.67 g/mol. Its IUPAC name is 5-amino-3-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
PubChem CID151508302
Molecular FormulaC35H32F4N6O4
Molecular Weight676.67 g/mol
Exact Mass676.24
IUPAC Name5-amino-3-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
SMILESNc1c(Oc2ccc(F)cc2)ncn(C[C@@]2(O)CCN(C(=O)[C@@H]3CC[C@](F)(C#Cc4cccnn4)C[C@H]3c3ccccc3)CC2(F)F)c1=O
InChIInChI=1S/C35H32F4N6O4/c36-24-8-10-26(11-9-24)49-30-29(40)32(47)45(22-41-30)20-34(48)16-18-44(21-35(34,38)39)31(46)27-13-15-33(37,14-12-25-7-4-17-42-43-25)19-28(27)23-5-2-1-3-6-23/h1-11,17,22,27-28,48H,13,15-16,18-21,40H2/t27-,28+,33-,34+/m1/s1
InChIKeyPRWYYRCYWYNKPA-GHQHKEJXSA-N
XLogP4.49
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.67
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-amino-3-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?
The IUPAC name of 5-amino-3-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one (CID 151508302) is 5-amino-3-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?
The canonical SMILES for 5-amino-3-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one is Nc1c(Oc2ccc(F)cc2)ncn(C[C@@]2(O)CCN(C(=O)[C@@H]3CC[C@](F)(C#Cc4cccnn4)C[C@H]3c3ccccc3)CC2(F)F)c1=O.
What is the InChIKey of 5-amino-3-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?
The InChIKey is PRWYYRCYWYNKPA-GHQHKEJXSA-N. The full InChI is InChI=1S/C35H32F4N6O4/c36-24-8-10-26(11-9-24)49-30-29(40)32(47)45(22-41-30)20-34(48)16-18-44(21-35(34,38)39)31(46)27-13-15-33(37,14-12-25-7-4-17-42-43-25)19-28(27)23-5-2-1-3-6-23/h1-11,17,22,27-28,48H,13,15-16,18-21,40H2/t27-,28+,33-,34+/m1/s1.
What are the key properties of 5-amino-3-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?
5-amino-3-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one has a molecular weight of 676.67 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one is sourced from PubChem (CID 151508302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).